TY - JOUR
T1 - High-pressure hP3 yttrium allotrope with CaHg2-type structure as a prototype of the hP3 rare-earth hydride series
AU - Aslandukova, Alena
AU - Aslandukov, Andrey
AU - Laniel, Dominique
AU - Khandarkhaeva, Saiana
AU - Steinle-Neumann, Gerd
AU - Fedotenko, Timofey
AU - Ovstannikov, Sergey V.
AU - Yin, Yuqing
AU - Akbar, Fariia Iasmin
AU - Glazyrin, Konstantin
AU - Hanfland, Michael
AU - Dubrovinsky, Leonid
AU - Dubrovinskaia, Natalia
N1 - Funding Information:
The authors acknowledge the DESY, PETRA III for the provision of beamtime at the P02.2 and the ESRF for the provision of beamtime at the ID15b beamline. D.L. thanks the UKRI Future Leaders Fellowship (No. MR/V025724/1) for financial support. N.D. and L.D. thank the Federal Ministry of Education and Research, Germany (Grant No. 05K19WC1) and the Deutsche Forschungsgemeinschaft (DFG Projects No. DU 954–11/1, No. DU 393–9/2, and No. DU 393–13/1) for financial support. N.D. also thanks the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971). G.S.N. acknowledges financial support by DFG through Project No. STE1105/13-2 in the Research Unit FOR2440. For open access, the author has applied a Creative Commons Attribution (CC BY) license to any author accepted manuscript version arising from this submission.
Publisher Copyright:
© 2023 American Physical Society.
PY - 2023/1/9
Y1 - 2023/1/9
N2 - A high-pressure (HP) yttrium allotrope, hP3-Y (space group P6/mmm), was synthesized in a multi-anvil press at 20 GPa and 2000 K which is recoverable to ambient conditions. Its relative stability and electronic properties were investigated using density functional theory calculations. A hP3-Y derivative hydride, hP3−YHx, with a variable hydrogen content (x=2.8, 3, 2.4), was synthesized in diamond anvil cells by the direct reaction of yttrium with paraffin oil, hydrogen gas, and ammonia borane upon laser heating to ∼3000 K at 51, 45 and 38 GPa, respectively. Room-temperature decompression leads to gradual reduction and eventually the complete loss of hydrogen at ambient conditions. Isostructural hP3−NdHx and hP3−GdHx hydrides were synthesized from Nd and Gd metals and paraffin oil, suggesting that the hP3-Y structure type may be common for rare-earth elements. Our results expand the list of allotropes of trivalent lanthanides and their hydrides and suggest that they should be considered in the context of studies of HP behavior and properties of this broad class of materials.
AB - A high-pressure (HP) yttrium allotrope, hP3-Y (space group P6/mmm), was synthesized in a multi-anvil press at 20 GPa and 2000 K which is recoverable to ambient conditions. Its relative stability and electronic properties were investigated using density functional theory calculations. A hP3-Y derivative hydride, hP3−YHx, with a variable hydrogen content (x=2.8, 3, 2.4), was synthesized in diamond anvil cells by the direct reaction of yttrium with paraffin oil, hydrogen gas, and ammonia borane upon laser heating to ∼3000 K at 51, 45 and 38 GPa, respectively. Room-temperature decompression leads to gradual reduction and eventually the complete loss of hydrogen at ambient conditions. Isostructural hP3−NdHx and hP3−GdHx hydrides were synthesized from Nd and Gd metals and paraffin oil, suggesting that the hP3-Y structure type may be common for rare-earth elements. Our results expand the list of allotropes of trivalent lanthanides and their hydrides and suggest that they should be considered in the context of studies of HP behavior and properties of this broad class of materials.
U2 - 10.1103/PhysRevB.107.014103
DO - 10.1103/PhysRevB.107.014103
M3 - Article
SN - 1098-0121
VL - 107
SP - 1
EP - 7
JO - Physical review B
JF - Physical review B
IS - 1
M1 - 014103
ER -